Effect of Reagent Vibrational and Rotational Excitation on the F+H₂ Reaction: Theoretical Study of the Stereodynamics Using Quasi-Classical Trajectory Method

The vector correlations in the reaction F+H₂ (v=0-3, j=0-3)→ HF(v',j')+H are investigated using the quasi-classical trajectory method on the Stark-Werner potential energy surface at a collision energy of 1.0 eV. The potential distribution P(θr)to angles between k and j', the distribution P(Ør) to dihedral angles, denoting k-k'-j' correlation and the polarization-dependent generalized differential cross sections, are calculated. The effect of reagent vibrational and rotational excitation on the F+H₂ reaction is discussed in detail. The results suggest that the different vibrational and rotational quantum states of H₂ have different influences on the product polarization.